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MMsINC code: MMs01889370

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O1CC[NH+](CC1)CC#CC(O)(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H27NO2/c22-20(18-8-3-1-4-9-18,19-10-5-2-6-11-19)12-7-13-21-14-16-23-17-15-21/h1,3-4,8-9,19,22H,2,5-6,10-11,13-17H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3736 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -4.42349	SlogP: 1.68451	Reactive groups: 0

Topological Properties
Globularity: 0.117917	Sterimol/B1: 2.53392	Sterimol/B2: 3.59015	Sterimol/B3: 4.05139
Sterimol/B4: 10.0501	Sterimol/L: 15.6998

Surface and Volume Properties
Accessible surface: 603.228	Positive charged surface: 470.802	Negative charged surface: 132.426	Volume: 337.625
Hydrophobic surface: 534.099	Hydrophilic surface: 69.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01889369
IBS-ZINC04722015